مشخصات پژوهش

صفحه نخست /Characterization of a ...
عنوان Characterization of a candidate multi-pole molecular switch using computational techniques
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها B3LYP. Charge distribution . Molecular switch . Nano-electronics . Nano-switch . Spin density
چکیده An organic molecule, designed in this study, is proposed as a candidate molecular switch and characterized using the B3LYP/6-31G* computational method. Structural and electronic properties of this molecular switch (M) and its singly charged (M+ and M−) species in their lowest and the first higher spin states are calculated and analyzed. Molecular volume and electronic spatial extent (ESE) of this nanoswitch undergo negligibly small changes (<2%) upon charging. Furthermore, the small difference between the calculated dipole moments of the M+ and M− species shows that switching between negative and positive poles does not significantly affect the charge transfer performance of this molecular switch. Natural bond orbital (NBO) and spin density distributions are also calculated and analyzed. A preliminary study on the response of the proposed molecular switch to the external electric field approves its function as a multi-pole nanoswitch controlled by a bias voltage.
پژوهشگران حسن سبزیان (نفر دوم)، داود فرمان زاده (نفر اول)